Inorganic Solid Phases

K2Ca2Cu(SO4)4·2H2O (KCaCu0.5[SO4]2[H2O]) Crystal Structure

General Information

  • Phase Label(s): KCaCu0.5[SO4]2[H2O]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): leightonite
  • Pearson Symbol: mS60
  • Space Group: 15
  • Phase Prototype: (K0.5[H2O]0.5)2CaCu0.5[SO4]2
  • Measurement Detail(s): automatic diffractometer; 38 (determination of cell parameters), automatic diffractometer; Bruker AXS P4 SMART (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 1564 reflections; F > 4σ(F), R = 0.0390
  • Sample Detail(s): leightonite sample from Chile, Atacama, Chuquicamata mine, electron microprobe analysis; 47.13 wt.% SO3, 21.09 wt.% CaO, 14.82 wt.% K2O, 10.36 wt.% CuO, single crystal (determination of cell parameters), single crystal, 0.080×0.090×0.120 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: KCaCu0.5[SO4]2[H2O]
  • Alphabetic Formula: CaCu0.5[H2O]K[SO4]2
  • Published Formula: K2Ca2Cu(SO4)4·2H2O
  • Refined Formula: CaCu0.50H2KO9S2
  • Wyckoff Sequence: 15,f6eca
  • Z Formula Units: 4
  • Density: ρ = 2.96 Mg·m−3

Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1811908

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

  • Cite this content

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